[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone

C18H16N4OS2 — CID 99589826

IUPAC[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
SMILESC[C@H]1CCN(C(=O)c2cnc(-c3ncccn3)s2)c2ccccc2S1
InChIInChI=1S/C18H16N4OS2/c1-12-7-10-22(13-5-2-3-6-14(13)24-12)18(23)15-11-21-17(25-15)16-19-8-4-9-20-16/h2-6,8-9,11-12H,7,10H2,1H3/t12-/m0/s1
InChIKeyPBTDIRIWJBMGNP-LBPRGKRZSA-N
MW368.49 g/mol
LogP4.13
Rot. Bonds2

About [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone

[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 99589826) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID99589826
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
SMILESC[C@H]1CCN(C(=O)c2cnc(-c3ncccn3)s2)c2ccccc2S1
InChIInChI=1S/C18H16N4OS2/c1-12-7-10-22(13-5-2-3-6-14(13)24-12)18(23)15-11-21-17(25-15)16-19-8-4-9-20-16/h2-6,8-9,11-12H,7,10H2,1H3/t12-/m0/s1
InChIKeyPBTDIRIWJBMGNP-LBPRGKRZSA-N
XLogP4.13
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone
CID 126799068
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 27693091
(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541508
[(2S)-8-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 99822617
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone
CID 51644128
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 46666771
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
CID 31920394
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661
2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one
CID 30155535
N-cyclohexyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carboxamide
CID 17448242
[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone
CID 97080977

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone (CID 99589826) is [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone is C[C@H]1CCN(C(=O)c2cnc(-c3ncccn3)s2)c2ccccc2S1.
What is the InChIKey of [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is PBTDIRIWJBMGNP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-12-7-10-22(13-5-2-3-6-14(13)24-12)18(23)15-11-21-17(25-15)16-19-8-4-9-20-16/h2-6,8-9,11-12H,7,10H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 368.49 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 99589826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).